(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid

C15H13N3O4S2 — CID 18898789

IUPAC(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C15H13N3O4S2/c19-12(4-5-14(21)22)17-10-2-1-3-11(8-10)24-9-13(20)18-15-16-6-7-23-15/h1-8H,9H2,(H,17,19)(H,21,22)(H,16,18,20)/b5-4+
InChIKeySZJOBBRMYIPRPI-SNAWJCMRSA-N
MW363.42 g/mol
LogP2.45
Rot. Bonds7

About (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid

(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 18898789) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID18898789
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Name(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2nccs2)c1
InChIInChI=1S/C15H13N3O4S2/c19-12(4-5-14(21)22)17-10-2-1-3-11(8-10)24-9-13(20)18-15-16-6-7-23-15/h1-8H,9H2,(H,17,19)(H,21,22)(H,16,18,20)/b5-4+
InChIKeySZJOBBRMYIPRPI-SNAWJCMRSA-N
XLogP2.45
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298761
4-methyl-N-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19298977
(E)-4-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895347
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320333
N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321413
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896771
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896802
(E)-4-oxo-4-[4-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713255
4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
CID 22785097
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid (CID 18898789) is (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2nccs2)c1.
What is the InChIKey of (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is SZJOBBRMYIPRPI-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c19-12(4-5-14(21)22)17-10-2-1-3-11(8-10)24-9-13(20)18-15-16-6-7-23-15/h1-8H,9H2,(H,17,19)(H,21,22)(H,16,18,20)/b5-4+.
What are the key properties of (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid?
(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 363.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 18898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).